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A parallel orbital-updating based plane-wave basis method for electronic structure calculations

Yan Pan; Xiaoying Dai; Stefano De Gironcoli; Xin-Gao Gong; Gian-Marco Rignanese; Aihui Zhou


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  <identifier identifierType="URL">https://zenodo.org/record/852984</identifier>
  <creators>
    <creator>
      <creatorName>Yan Pan</creatorName>
      <affiliation>Chinese Academy of Sciences, Beijing</affiliation>
    </creator>
    <creator>
      <creatorName>Xiaoying Dai</creatorName>
      <affiliation>Chinese Academy of Sciences, Beijing</affiliation>
    </creator>
    <creator>
      <creatorName>Stefano De Gironcoli</creatorName>
      <affiliation>Scuola Internazionale Superiore di Studi Avanzati (SISSA) and CNR-IOM DEMOCRITOS Simulation Centre</affiliation>
    </creator>
    <creator>
      <creatorName>Xin-Gao Gong</creatorName>
      <affiliation>Fudan University, Shanghai</affiliation>
    </creator>
    <creator>
      <creatorName>Gian-Marco Rignanese</creatorName>
      <affiliation>Universite catholique de Louvain</affiliation>
    </creator>
    <creator>
      <creatorName>Aihui Zhou</creatorName>
      <affiliation>Chinese Academy of Sciences, Beijing</affiliation>
    </creator>
  </creators>
  <titles>
    <title>A parallel orbital-updating based plane-wave basis method for electronic structure calculations</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2017</publicationYear>
  <subjects>
    <subject>Density functional theory Electronic structure Plane-wave Parallel orbital-updating</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2017-07-25</date>
  </dates>
  <resourceType resourceTypeGeneral="JournalArticle"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/852984</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1016/j.jcp.2017.07.033</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/e-cam</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.&lt;/p&gt;

&lt;p&gt;[1] X. Dai, X.G. Gong, A. Zhou, J. Zhu&lt;strong&gt; &lt;/strong&gt;&lt;strong&gt;, A parallel orbital-updating approach for electronic structure calculations,&lt;/strong&gt; arXiv:1405.0260 (2014)&lt;/p&gt;</description>
  </descriptions>
  <fundingReferences>
    <fundingReference>
      <funderName>European Commission</funderName>
      <funderIdentifier funderIdentifierType="Crossref Funder ID">10.13039/501100000780</funderIdentifier>
      <awardNumber awardURI="info:eu-repo/grantAgreement/EC/H2020/676531/">676531</awardNumber>
      <awardTitle>An e-infrastructure for software, training and consultancy in simulation and modelling</awardTitle>
    </fundingReference>
  </fundingReferences>
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